PC-Compounds ::= { { id { id cid 44202245 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, element { s, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 10, 12, 16, 13, 16, 17, 24, 18, 23, 17, 8, 9, 11, 14, 10, 17, 15, 12, 25, 13, 14, 26, 18, 19, 27, 28, 20, 21, 29, 22, 30, 22, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 62081, 10, -4 }, { 25836, 10, -4 }, { 25836, 10, -4 }, { 58509, 10, -4 }, { 77917, 10, -4 }, { 74973, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 62081, 10, -4 }, { 67917, 10, -4 }, { 43958, 10, -4 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 43958, 10, -4 }, { 77917, 10, -4 }, { 2, 10, 0 }, { 65188, 10, -4 }, { 82917, 10, -4 }, { 82917, 10, -4 }, { 92917, 10, -4 }, { 92917, 10, -4 }, { 97917, 10, -4 }, { 82917, 10, -4 }, { 61616, 10, -4 }, { 43958, 10, -4 }, { 43958, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 }, { 79817, 10, -4 }, { 96017, 10, -4 }, { 96017, 10, -4 }, { 104117, 10, -4 }, { 77548, 10, -4 }, { 86017, 10, -4 }, { 88286, 10, -4 }, { 67509, 10, -4 }, { 63542, 10, -4 }, { 55723, 10, -4 } }, y { { -12307, 10, -4 }, { 3787, 10, -4 }, { -12307, 10, -4 }, { 20736, 10, -4 }, { -2158, 10, -3 }, { 15355, 10, -4 }, { 74, 10, -3 }, { -926, 10, -3 }, { 3787, 10, -4 }, { -426, 10, -3 }, { 574, 10, -3 }, { 74, 10, -3 }, { -926, 10, -3 }, { -1426, 10, -3 }, { -426, 10, -3 }, { -426, 10, -3 }, { 13292, 10, -4 }, { -1292, 10, -3 }, { 44, 10, -2 }, { -1292, 10, -3 }, { 44, 10, -2 }, { -426, 10, -3 }, { -30241, 10, -4 }, { 30241, 10, -4 }, { 1194, 10, -3 }, { -2046, 10, -3 }, { -113, 10, -4 }, { -8407, 10, -4 }, { 977, 10, -3 }, { -1829, 10, -3 }, { 977, 10, -3 }, { -426, 10, -3 }, { -33341, 10, -4 }, { -3561, 10, -3 }, { -27141, 10, -4 }, { 28315, 10, -4 }, { 36134, 10, -4 }, { 32167, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 9, 11, 12, 13, 15, 15, 18, 19, 20, 21 }, aid2 { 8, 10, 8, 9, 11, 14, 10, 12, 13, 14, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 472, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07838004000000000000000000000000001224000003060 0000000000004801F400001A04000000000C0480D803320FC00004088C0220D208000308802428 104888190688C81D2632A4351AA0312224C0112EA90788ECFCCEA0800104000C40004100020800 188000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-(2-methoxyphenyl)-7-thieno[2,3-f][1,3]benzodioxolecarbox ylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carbox ylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14O5S/c1-20-12-6-4-3-5-10(12)17-16(18(19)21-2 )11-7-13-14(23-9-22-13)8-15(11)24-17/h3-8H,9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUBVRVNSLAMRCL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.05619472" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1C2=C(C3=CC4=C(C=C3S2)OCO4)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1C2=C(C3=CC4=C(C=C3S2)OCO4)C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 822, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.05619472" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }